| Previous changeset 0:4f3222cb5cf6 (2020-09-11) |
|
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07" |
|
modified:
NEQGamma.py NEQGamma.xml get_clusters.py rmsd_clustering.py test-data/NEQGamma_ofrict.txt test-data/NEQGamma_ofrict1.txt test-data/NEQGamma_ofrict2.txt test-data/NEQGamma_outp.txt test-data/NEQGamma_outp1.txt test-data/NEQGamma_outp2.txt test-data/dendrogram.png |
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added:
test-data/Z_unnormalized.tabular test-data/outp_mat_unnormalized.tabular |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 NEQGamma.py --- a/NEQGamma.py Fri Sep 11 21:54:45 2020 +0000 +++ b/NEQGamma.py Fri Nov 13 19:38:28 2020 +0000 |
| [ |
| @@ -129,17 +129,18 @@ dist = open(output, "w") frict = open(output_frict, "w") - dist.write( - "#x force_integral frict_coeff wdiss corrected_force_integral\n") + dist.write('\t'.join(('#x', 'force_integral', 'frict_coeff', + 'wdiss', 'corrected_force_integral\n'))) for i in range(length_data): - dist.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + dist.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\n".format( x[i], av_forceintegral[i], av_intcorr[i], wdiss[i], av_forceintegral[i] - wdiss[i])) - frict.write("""#x ACF frict_coeff """ - """gauss_filtered_frict_coeff av_window_frict_coeff\n""") + frict.write('\t'.join(('#x', 'ACF', 'frict_coeff', + 'gauss_filtered_frict_coeff', + 'av_window_frict_coeff\n'))) for i in range(length_data): - frict.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + frict.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\n".format( x[i], autocorr_set[i], av_intcorr[i], blurred[i], runn_av[i])) dist.close() @@ -149,7 +150,7 @@ def main(): - parser = argparse.ArgumentParser(description="""dcTMD friciton correction + parser = argparse.ArgumentParser(description="""dcTMD friction correction (please cite: Wolf, S., Stock, G. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction. J. Chem. Theory Comput. 2018, 14(12), 6175-6182, |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 NEQGamma.xml --- a/NEQGamma.xml Fri Sep 11 21:54:45 2020 +0000 +++ b/NEQGamma.xml Fri Nov 13 19:38:28 2020 +0000 |
| [ |
| @@ -2,12 +2,13 @@ <description>for calculating friction and free energy profiles from TMD ensembles</description> <macros> <token name="@TOOL_VERSION@">1.5.2</token> - <token name="@VERSION_SUFFIX@">0</token> + <token name="@VERSION_SUFFIX@">1</token> </macros> <requirements> <requirement type="package" version="@TOOL_VERSION@">scipy</requirement> <requirement type="package" version="1.19.1">numpy</requirement> <requirement type="package" version="1.1.2">pandas</requirement> + <requirement type="package" version="3.8">python</requirement> </requirements> <command><![CDATA[ #for t in $xvgs: @@ -37,11 +38,11 @@ </inputs> <outputs> <collection name="outp_col" type="list" label="Free energy data"> - <discover_datasets pattern="(?P<designation>^cluster\d+)_outp\.txt$" ext="txt"/> + <discover_datasets pattern="(?P<designation>^cluster\d+)_outp\.txt$" ext="tabular"/> <filter>json</filter> </collection> <collection name="outp_frict_col" type="list" label="Friction data"> - <discover_datasets pattern="(?P<designation>^cluster\d+)_ofrict\.txt$" ext="txt"/> + <discover_datasets pattern="(?P<designation>^cluster\d+)_ofrict\.txt$" ext="tabular"/> <filter>json</filter> </collection> <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data"> |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 get_clusters.py --- a/get_clusters.py Fri Sep 11 21:54:45 2020 +0000 +++ b/get_clusters.py Fri Nov 13 19:38:28 2020 +0000 |
| b |
| @@ -23,7 +23,7 @@ parser = argparse.ArgumentParser() parser.add_argument('--Z', required=True, help='File for cluster linkage array.') - parser.add_argument('--threshold', type=int, required=True, + parser.add_argument('--threshold', type=float, required=True, help='Distance cutoff.') parser.add_argument('--min-members', type=int, required=True, help='Minimum number of members of the cluster.') |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 rmsd_clustering.py --- a/rmsd_clustering.py Fri Sep 11 21:54:45 2020 +0000 +++ b/rmsd_clustering.py Fri Nov 13 19:38:28 2020 +0000 |
| [ |
| @@ -48,7 +48,8 @@ def plot_dendrogram(Z, output): - plt.figure(figsize=(25, 10)) + # figure width scales with number of leaves + plt.figure(figsize=(0.25 * Z.shape[0], 10)) plt.title('Hierarchical Clustering Dendrogram') plt.xlabel('Trajectory index') plt.ylabel('distance') |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict.txt --- a/test-data/NEQGamma_ofrict.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_ofrict.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff\n- 0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524\n- 0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457\n- 0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205\n- 0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877\n- 0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440\n- 0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801\n- 0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201\n- 0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795\n- 0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364\n- 0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715\n- 0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000\n- 0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633\n- 0.00002400 137798.21546909 2809.74173435 44.06395945 119.32042200\n- 0.00002600 86552.97296922 993.11451262 44.91354630 219.23877027\n- 0.00002800 30065.89230936 -248.07012791 45.85833909 214.16642537\n- 0.00003000 -15271.83960767 -195.60392001 46.90428227 107.42336841\n- 0.00003200 -41143.37576909 141.25051892 48.05595140 -10.23715919\n- 0.00003400 -45603.75654834 -363.71528632 49.31891708 -41.13071129\n- 0.00003600 -31933.14574422 -1519.36792976 50.67717643 11.13789839\n- 0.00003800 -11580.24564270 -1956.43454302 52.14035913 47.86749694\n- 0.00004000 1795.96943076 -865.57527338 53.69638462 -13.42971260\n- 0.00004200 -6069.40567724 626.10860652 55.34660090 -151.70147237\n- 0.00004400 -36605.44103603 565.05574074 57.08967355 -284.06117371\n- 0.00004600 -88409.03954732 -1403.86956218 58.91185508 -352.46208669\n- 0.00004800 -119187.64656330 -2830.86397506 60.79652934 -358.13736161\n- 0.00005000 -126958.63383213 -2293.53919791 62.72537859 -329.02117947\n- 0.00005200 -105144.23378691 -417.60570188 64.67974189 -286.64057459\n- 0.00005400 -57578.18477311 834.36904591 66.64059843 -231.16675138\n- 0.00005600 7642.76668942 434.72799961 68.58976595 -160.41908396\n- 0.00005800 73314.58537446 -519.66723923 70.51136345 -97.11322986\n- 0.00006000 117239.42596973 -329.29698187 72.38916035 -71.95507125\n- 0.00006200 122335.84589389 858.01810556 74.20116994 -72.69735215\n- 0.00006400 90700.59252948 1441.72347492 75.92201577 -50.06936146\n- 0.00006600 40928.26316446 879.60901414 77.52654008 55.63484244\n- 0.00006800 -3181.66487546 334.25351485 78.99192675 197.17614864\n- 0.00007000 -31227.72623817 652.00817770 80.29696328 378.84255238\n- 0.00007200 -43642.08135556 1250.72698300 81.42019653 507.21229626\n- 0.00007400 -37578.91493866 1051.23806218 82.34208812 533.01944777\n- 0.00007600 -9313.59450148 -253.25084775 '..b'00\t87450.95751560\t1078.66842032\t83.81028733\t508.57269634\n+0.00008400\t84964.54130532\t2679.13981866\t83.55962529\t417.18682766\n+0.00008600\t33723.38650302\t1426.95656188\t83.03964822\t275.01069883\n+0.00008800\t26888.00526112\t802.46409967\t82.26457780\t159.07974622\n+0.00009000\t15764.22367820\t273.85567979\t81.25039304\t86.68872404\n+0.00009200\t-1018.04050367\t98.53732822\t80.00383608\t19.95207715\n+0.00009400\t-18778.21955924\t125.57269254\t78.52437737\t-55.26075096\n+0.00009600\t-25696.85381088\t173.04677203\t76.81790266\t-95.82294253\n+0.00009800\t-19020.27963144\t38.14199457\t74.90534804\t-40.08283716\n+0.00010000\t-13853.36236626\t-405.56366316\t72.81359766\t112.25327202\n+0.00010200\t-22360.23253615\t-969.69926808\t70.56500733\t263.50051564\n+0.00010400\t-39525.81005506\t-1401.79910164\t68.18385377\t320.37515633\n+0.00010600\t-47887.23125912\t-1439.01003806\t65.70767268\t323.43291333\n+0.00010800\t-38703.50620624\t-1113.56692890\t63.18337712\t284.23466280\n+0.00011000\t-15756.47051989\t-682.72476001\t60.65377002\t277.77044438\n+0.00011200\t10148.75573217\t-253.52957929\t58.15278984\t250.27515323\n+0.00011400\t32489.76783313\t239.99423089\t55.71193773\t178.79248872\n+0.00011600\t48846.14416151\t861.55125965\t53.36798832\t70.38368037\n+0.00011800\t60211.15804332\t1593.45081266\t51.19169051\t-55.24610237\n+0.00012000\t64597.66151097\t2144.52398093\t49.22113114\t-170.30467384\n+0.00012200\t58795.32774769\t2216.16123424\t47.49918918\t-248.93156307\n+0.00012400\t63226.50291119\t2740.29495857\t46.05677747\t-270.24081648\n+0.00012600\t7112.67333129\t642.99155129\t44.93086250\t-206.96775261\n+0.00012800\t4737.67676382\t673.17973142\t44.16608448\t-50.37244372\n+0.00013000\t-10629.83066809\t-276.05014319\t43.80477020\t154.04681427\n+0.00013200\t-24445.08596782\t-1331.11596207\t43.87860095\t320.32723893\n+0.00013400\t-38089.44576760\t-2042.60347448\t44.40990189\t378.66585808\n+0.00013600\t-53888.48385453\t-2339.54888278\t45.42258092\t320.31441637\n+0.00013800\t-65525.93331796\t-2263.02943488\t46.94717499\t192.76961767\n+0.00014000\t-66605.80950981\t-1978.10144773\t49.01173919\t46.49351043\n+0.00014200\t-59461.87405093\t-1395.88433631\t51.62964197\t-100.43225450\n+0.00014400\t-50082.83777468\t-136.33782409\t54.79891493\t-258.31822307\n+0.00014600\t-36265.73051644\t1692.89613965\t58.50910094\t-447.27992440\n+0.00014800\t-11065.11218743\t2974.81823090\t62.74931610\t-601.98154580\n+0.00015000\t24574.77396976\t2642.88373319\t67.50830566\t-716.60080679\n+0.00015200\t53704.30727291\t913.24280375\t72.76914377\t-754.65637852\n+0.00015400\t62641.21173742\t-927.03460327\t78.50486320\t-713.36174226\n+0.00015600\t50475.22167026\t-1689.34471443\t84.67941051\t-602.77004154\n+0.00015800\t27415.48879178\t-1332.07133205\t91.25069147\t-429.82867913\n+0.00016000\t659.52027909\t-793.99131765\t98.16114225\t-214.90982911\n+0.00016200\t-27358.17056213\t-941.55813718\t105.35683648\t-1.93703392\n+0.00016400\t-36359.81639946\t-1038.93906805\t112.78930315\t141.63166343\n+0.00016600\t-103478.83628142\t-2451.04087672\t120.41222030\t155.07119820\n+0.00016800\t-98122.08801466\t-1619.20548854\t128.15466148\t39.58301004\n+0.00017000\t-91470.31369949\t-1037.16157762\t135.94071127\t-128.72347744\n+0.00017200\t-70167.76251890\t-505.22323695\t143.69516807\t-240.17685720\n+0.00017400\t-43298.45234300\t169.23053990\t151.35171103\t-223.11938998\n+0.00017600\t-13147.13005351\t1119.27836540\t158.84649112\t-87.45006406\n+0.00017800\t13812.88135432\t2035.34756564\t166.10612536\t85.27603300\n+0.00018000\t29405.90836664\t2281.35445610\t173.04701036\t209.91332866\n+0.00018200\t27785.78282904\t1475.48961051\t179.59291666\t253.65425754\n+0.00018400\t16400.24253711\t132.45287134\t185.68841711\t300.73216440\n+0.00018600\t5032.51740518\t-616.86762340\t191.28914198\t352.67911780\n+0.00018800\t-684.42414340\t-391.31151887\t196.34017758\t475.23116164\n+0.00019000\t-2606.74806622\t413.81613798\t200.77390679\t556.19143606\n+0.00019200\t-4228.75142469\t1254.39214820\t204.53041970\t608.04951495\n+0.00019400\t-2944.53596867\t1786.35191510\t207.57544804\t633.31067679\n+0.00019600\t4064.05842526\t1765.17722675\t209.89395091\t624.84914980\n+0.00019800\t11878.81314410\t1160.67458116\t211.46967661\t568.88523153\n+0.00020000\t12188.47862387\t80.82726004\t212.27097983\t467.11785325\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict1.txt --- a/test-data/NEQGamma_ofrict1.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_ofrict1.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff\n- 0.00000000 -131993.41016925 0.00000000 -31.41159270 -71.62375840\n- 0.00000200 16345.04469682 -1345.26646099 -31.23092179 16.85099383\n- 0.00000400 29113.39120702 -1454.28761686 -30.88206666 43.12225366\n- 0.00000600 27656.43517472 -264.14035591 -30.38447804 -24.61744170\n- 0.00000800 22081.05883970 570.71230720 -29.75116213 -124.82229209\n- 0.00001000 9926.50084650 482.67878751 -28.98362546 -148.88674802\n- 0.00001200 -5957.22964270 -306.50010800 -28.07154561 -44.25804572\n- 0.00001400 -21071.08253355 -678.79838871 -27.00311927 120.09671342\n- 0.00001600 -30206.93805045 129.24578885 -25.77749754 210.63856614\n- 0.00001800 -30292.41328536 1433.88087902 -24.40797512 147.07777675\n- 0.00002000 -21089.95150080 1769.49504443 -22.91494801 -14.98005248\n- 0.00002200 -5123.22129025 525.42519661 -21.31752461 -139.14697408\n- 0.00002400 14086.19434495 -1354.79390711 -19.63003766 -71.97480155\n- 0.00002600 31413.15161600 -2004.09700782 -17.86212814 78.50640859\n- 0.00002800 42209.76106550 -481.28911857 -16.02210724 139.74809987\n- 0.00003000 42689.48379010 2092.57404588 -14.11799868 71.98635054\n- 0.00003200 32140.35686690 3287.09518295 -12.15586303 -24.51897016\n- 0.00003400 13442.16919797 1810.83705441 -10.14236807 -39.10004376\n- 0.00003600 -9231.10226605 -1271.21578790 -8.09221902 20.27669074\n- 0.00003800 -29408.62646120 -3241.15658461 -6.02052658 45.55495337\n- 0.00004000 -41627.31520850 -2483.33843193 -3.94447769 -27.79664184\n- 0.00004200 -42137.13334250 -1.82301038 -1.86595819 -140.52649008\n- 0.00004400 -30226.42411600 1555.33658588 0.21546106 -185.57828610\n- 0.00004600 -11806.47895017 960.69346965 2.28847531 -122.35443556\n- 0.00004800 9446.43397092 -784.52267942 4.34049778 -10.01090329\n- 0.00005000 24611.29240972 -1447.42762641 6.35945779 66.73347194\n- 0.00005200 30168.44061035 -598.12158006 8.33652167 81.49338936\n- 0.00005400 25606.37528575 508.73630130 10.26729402 79.79530240\n- 0.00005600 13340.52480087 634.81104146 12.15255270 108.71674708\n- 0.00005800 -585.05665750 -33.15102509 13.99740074 159.07844440\n- 0.00006000 -9852.88813967 -485.10192035 15.80514484 172.56136499\n- 0.00006200 -10897.77796887 -375.61072392 17.57305023 116.90827164\n- 0.00006400 -3757.41661050 -90.31689620 19.29877158 9.99710432\n- 0.00006600 8790.19739798 242.77363760 20.98538739 -93.21873071\n- 0.00006800 21442.96733022 1053.59838602 22.64082363 -139.65830590\n- 0.00007000 28256.12418230 2387.77239428 24.27376738 -102.30945883\n- 0.00007200 26367.06998670 3253.13344370 25.89205555 -17.58643540\n- 0.00007400 15591.68871872 2389.26594789 27.50466561 70.86828133\n- 0.00007600 -1617.68759163 -263.98184134 '..b' 200.58807967\t 108.17078638\t -331.96556974\n+ 0.00012400\t 15534.72579872\t 837.18288805\t 115.44812571\t -273.77032314\n+ 0.00012600\t 15372.19160032\t 1166.54633476\t 123.16577183\t -143.46280361\n+ 0.00012800\t 13199.26981327\t 1270.03948501\t 131.34284212\t 84.53268162\n+ 0.00013000\t 3889.72485947\t 421.57722256\t 139.99916669\t 366.97625240\n+ 0.00013200\t -7609.01072867\t -804.54137008\t 149.14109773\t 588.88717287\n+ 0.00013400\t -16485.08328873\t -1460.38288014\t 158.75662442\t 642.10586107\n+ 0.00013600\t -19751.70263360\t -1240.39245202\t 168.82466596\t 513.59518033\n+ 0.00013800\t -14600.56951255\t -559.95458905\t 179.32804534\t 301.55264267\n+ 0.00014000\t -1954.06550150\t -51.91954230\t 190.25821438\t 121.81791909\n+ 0.00014200\t 14688.98071130\t 523.41469312\t 201.60978325\t 25.53662766\n+ 0.00014400\t 28909.92796387\t 1927.17849885\t 213.36848057\t -16.98627890\n+ 0.00014600\t 35444.70227900\t 3986.15244966\t 225.50204946\t -59.14096672\n+ 0.00014800\t 31753.99162127\t 5089.68547076\t 237.96585087\t -114.19100870\n+ 0.00015000\t 19066.65231695\t 3745.69661691\t 250.71602572\t -172.95897513\n+ 0.00015200\t 1033.28363425\t 217.77219521\t 263.71514409\t -202.99390816\n+ 0.00015400\t -17523.12332680\t -3487.48685363\t 276.92589903\t -176.40811711\n+ 0.00015600\t -30732.51592565\t -5061.01775777\t 290.30153120\t -85.63379745\n+ 0.00015800\t -34893.34868250\t -4116.54923544\t 303.77601724\t 59.26312152\n+ 0.00016000\t -28812.43829975\t -2092.85670093\t 317.27736371\t 231.49793081\n+ 0.00016200\t -15930.13034772\t -649.87005150\t 330.75219166\t 385.25655146\n+ 0.00016400\t -201.63686952\t -5.91086837\t 344.15499751\t 446.82662611\n+ 0.00016600\t 2135.67041083\t 65.54549512\t 357.42478232\t 347.74472500\n+ 0.00016800\t 2769.88369483\t 94.68015637\t 370.48840402\t 101.23584678\n+ 0.00017000\t -5563.88881282\t -179.12143808\t 383.27051138\t -180.13175856\n+ 0.00017200\t -16655.34783006\t -272.82554896\t 395.69587138\t -336.42665297\n+ 0.00017400\t -25743.73899387\t 355.10351308\t 407.69294890\t -255.80822779\n+ 0.00017600\t -30711.43964525\t 1657.54592740\t 419.18969315\t 47.13427846\n+ 0.00017800\t -29741.31364855\t 2884.74159668\t 430.11177201\t 421.77851602\n+ 0.00018000\t -22528.97726730\t 3023.25287064\t 440.38933481\t 698.92434815\n+ 0.00018200\t -11097.63474715\t 1754.81618622\t 449.96430373\t 797.37749633\n+ 0.00018400\t 328.48617200\t -54.45952336\t 458.78677146\t 829.87099890\n+ 0.00018600\t 5849.23744020\t -944.02511479\t 466.80248629\t 830.16654232\n+ 0.00018800\t 3474.25156172\t -537.66663608\t 473.94489081\t 826.88926756\n+ 0.00019000\t -3995.39107607\t 619.79872886\t 480.14686318\t 822.15525974\n+ 0.00019200\t -11036.49454635\t 1830.14069868\t 485.36230147\t 831.11133165\n+ 0.00019400\t -14001.78241787\t 2571.36327134\t 489.57390139\t 844.75260910\n+ 0.00019600\t -12028.77674547\t 2431.86699351\t 492.77536795\t 826.99743344\n+ 0.00019800\t -6620.62218248\t 1426.36740716\t 494.94559802\t 744.12013707\n+ 0.00020000\t 563.32886370\t -123.79373740\t 496.04678396\t 599.88305724\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict2.txt --- a/test-data/NEQGamma_ofrict2.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_ofrict2.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff\n- 0.00000000 820049.57805000 0.00000000 -88.35169831 -280.48699846\n- 0.00000200 -4358.85795000 -133.28849699 -88.22972067 -88.19151898\n- 0.00000400 -87816.09622050 -2381.86180009 -87.98019601 206.78227553\n- 0.00000600 -131399.91872250 -2484.15267240 -87.60563052 420.75577467\n- 0.00000800 -157962.78872850 -1272.80096612 -87.09850727 415.54857404\n- 0.00001000 -138547.98040200 423.68679663 -86.46203739 220.05544591\n- 0.00001200 -75149.24467650 831.83995256 -85.69381797 -19.39421284\n- 0.00001400 17412.26728800 -230.42745195 -84.78750605 -184.44489621\n- 0.00001600 115480.21126350 -952.91141368 -83.74024527 -254.60297579\n- 0.00001800 188259.22998000 590.17608290 -82.55443295 -258.51588475\n- 0.00002000 212009.57662500 3845.90958964 -81.23547895 -201.73752699\n- 0.00002200 179721.96976500 5899.47589006 -79.79027794 -63.40787886\n- 0.00002400 98900.16009300 4279.46998290 -78.22207384 124.26696357\n- 0.00002600 -2220.79417500 -104.14401258 -76.52588032 336.60454536\n- 0.00002800 -90011.60591700 -3909.86256270 -74.69455570 356.26981781\n- 0.00003000 -137133.80762700 -4788.99317502 -72.72531275 198.84495402\n- 0.00003200 -133164.08762535 -3301.01366740 -70.62158367 8.31697208\n- 0.00003400 -84350.83000350 -1403.16159163 -68.38850295 -56.74371545\n- 0.00003600 -5905.70960400 -78.25817913 -66.04439500 18.20705271\n- 0.00003800 72166.91716950 1135.56715521 -63.58639145 89.69932255\n- 0.00004000 120505.51429200 2766.59296252 -61.02332288 7.12530570\n- 0.00004200 114021.51919200 3620.20835160 -58.35161851 -226.91946783\n- 0.00004400 49243.56428550 1864.88983572 -55.57114618 -478.78785643\n- 0.00004600 -55557.34158750 -2090.84722338 -52.69410000 -615.02734999\n- 0.00004800 -147217.76437650 -4421.29824187 -49.73405580 -593.86618618\n- 0.00005000 -198300.11521500 -3386.87284209 -46.70469036 -455.78564162\n- 0.00005200 -192130.49563500 -469.37379811 -43.61960647 -279.26540999\n- 0.00005400 -131119.41096000 1268.58791117 -40.49219486 -129.46297215\n- 0.00005600 -30325.18489485 476.93398323 -37.33374606 -38.70994611\n- 0.00005800 75656.48544150 -1061.30425422 -34.15245877 -32.81832328\n- 0.00006000 146410.57420500 -834.98588086 -30.95661661 -112.68532949\n- 0.00006200 154533.14829000 862.10811813 -27.76062817 -209.98160347\n- 0.00006400 102247.69060950 1554.68011169 -24.58254792 -222.45823938\n- 0.00006600 16240.64970450 319.07926355 -21.43985136 -77.52748335\n- 0.00006800 -64351.78993350 -1148.25167151 -18.34979444 150.13100453\n- 0.00007000 -112082.10661935 -1258.58854242 -15.32954316 388.33926875\n- 0.00007200 -119224.23239265 -304.96491060 -12.39596315 478.34792093\n- 0.00007400 -82381.22600550 411.89892915 -9.56277546 365.52349202\n- 0.00007600 -4786.62582450 39.57427761 '..b' 1674.16429547\t 40.01343067\t 171.04221469\n+ 0.00012400\t 19512.94726350\t 777.13140500\t 43.14629587\t 56.04393382\n+ 0.00012600\t -36653.09358330\t -1436.21101812\t 46.59846989\t -26.86155891\n+ 0.00012800\t -32854.20668700\t -1201.74753470\t 50.39600331\t -40.13377747\n+ 0.00013000\t -21818.38497900\t -753.35866591\t 54.55818681\t -7.50287868\n+ 0.00013200\t -2973.95105400\t -99.92236918\t 59.09130865\t 4.44251935\n+ 0.00013400\t 8564.88182730\t 289.56830372\t 63.99700240\t -34.78999920\n+ 0.00013600\t 1934.85723000\t 66.17677573\t 69.28874967\t -91.56918241\n+ 0.00013800\t -24497.09191800\t -817.13946083\t 74.99494252\t -123.72241529\n+ 0.00014000\t -61646.19561450\t -1857.22940676\t 81.14055026\t -132.89858804\n+ 0.00014200\t -101891.36043540\t -2445.03687958\t 87.72554000\t -155.00683647\n+ 0.00014400\t -132974.69188650\t -2020.12571316\t 94.72632160\t -212.73380806\n+ 0.00014600\t -137663.38560000\t -694.65979328\t 102.11343515\t -303.03427244\n+ 0.00014800\t -101707.77133650\t 399.45884033\t 109.86826252\t -358.25769139\n+ 0.00015000\t -29564.63915700\t 261.60803247\t 117.98170165\t -377.49069744\n+ 0.00015200\t 51251.58621300\t -411.84112715\t 126.43906153\t -370.25980842\n+ 0.00015400\t 113180.97832800\t -211.80655002\t 135.20886135\t -370.18806573\n+ 0.00015600\t 138567.47375250\t 1048.42865059\t 144.24815584\t -378.03850570\n+ 0.00015800\t 127159.72719000\t 2228.83367262\t 153.50681670\t -350.28522288\n+ 0.00016000\t 82819.23176700\t 2103.57181338\t 162.93055802\t -236.12084910\n+ 0.00016200\t 17812.41872085\t 519.62486357\t 172.45987082\t -39.62300894\n+ 0.00016400\t -36119.00680350\t -1028.87788255\t 182.04578703\t 165.67530387\n+ 0.00016600\t -110519.23112100\t -2540.67939713\t 191.65166966\t 290.61170437\n+ 0.00016800\t -106921.60660530\t -1586.40765558\t 201.20240370\t 307.48058498\n+ 0.00017000\t -76446.40564200\t -608.74088555\t 210.62157891\t 271.62818673\n+ 0.00017200\t -23322.73389000\t -98.48751533\t 219.84153297\t 271.64664462\n+ 0.00017400\t 29707.45251000\t 132.55950431\t 228.81209036\t 334.73930429\n+ 0.00017600\t 74300.37906600\t 621.24243204\t 237.48578959\t 407.50929217\n+ 0.00017800\t 98741.98990950\t 1466.14801470\t 245.79589327\t 425.12644069\n+ 0.00018000\t 93913.58523300\t 2072.72739658\t 253.65590701\t 373.98926679\n+ 0.00018200\t 59684.08905900\t 1660.92937662\t 260.99073544\t 290.53799094\n+ 0.00018400\t 15614.32887000\t 478.60229674\t 267.76055483\t 264.55674776\n+ 0.00018600\t -11599.31914500\t -357.28218104\t 273.94457599\t 316.00064189\n+ 0.00018800\t -10596.93693600\t -317.58912475\t 279.50299875\t 443.03461174\n+ 0.00019000\t 8761.45959900\t 261.97719041\t 284.36758829\t 522.35499452\n+ 0.00019200\t 27201.03162900\t 850.01206613\t 288.46962428\t 552.79203880\n+ 0.00019400\t 36952.05022500\t 1243.59320758\t 291.77115090\t 557.71641457\n+ 0.00019600\t 38399.36686650\t 1400.77162096\t 294.26533754\t 551.08843935\n+ 0.00019800\t 30865.52299050\t 1206.09019462\t 295.95010795\t 520.02631775\n+ 0.00020000\t 10694.24856900\t 434.54629645\t 296.80389411\t 446.71891701\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp.txt --- a/test-data/NEQGamma_outp.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_outp.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x force_integral frict_coeff wdiss corrected_force_integral\n- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000\n- 0.00000200 -0.00392321 -309.80490686 -0.00000031 -0.00392290\n- 0.00000400 -0.00600385 -1433.31122481 -0.00000205 -0.00600180\n- 0.00000600 -0.00840497 -1302.42266399 -0.00000479 -0.00840018\n- 0.00000800 -0.01081599 -696.00283593 -0.00000679 -0.01080921\n- 0.00001000 -0.01276543 59.67135417 -0.00000742 -0.01275801\n- 0.00001200 -0.01395301 200.26534006 -0.00000716 -0.01394585\n- 0.00001400 -0.01428272 -211.00314767 -0.00000717 -0.01427554\n- 0.00001600 -0.01390386 -299.86397145 -0.00000769 -0.01389617\n- 0.00001800 -0.01311337 706.27695160 -0.00000728 -0.01310609\n- 0.00002000 -0.01220919 2436.13821354 -0.00000414 -0.01220505\n- 0.00002200 -0.01144642 3505.21213240 0.00000181 -0.01144822\n- 0.00002400 -0.01105948 2809.74173435 0.00000812 -0.01106760\n- 0.00002600 -0.01123787 993.11451262 0.00001192 -0.01124979\n- 0.00002800 -0.01205259 -248.07012791 0.00001267 -0.01206525\n- 0.00003000 -0.01340318 -195.60392001 0.00001222 -0.01341541\n- 0.00003200 -0.01506203 141.25051892 0.00001217 -0.01507420\n- 0.00003400 -0.01675665 -363.71528632 0.00001195 -0.01676860\n- 0.00003600 -0.01826220 -1519.36792976 0.00001006 -0.01827227\n- 0.00003800 -0.01947399 -1956.43454302 0.00000659 -0.01948058\n- 0.00004000 -0.02036612 -865.57527338 0.00000377 -0.02036989\n- 0.00004200 -0.02092478 626.10860652 0.00000353 -0.02092831\n- 0.00004400 -0.02108110 565.05574074 0.00000472 -0.02108581\n- 0.00004600 -0.02089789 -1403.86956218 0.00000388 -0.02090177\n- 0.00004800 -0.02047142 -2830.86397506 -0.00000036 -0.02047107\n- 0.00005000 -0.01987024 -2293.53919791 -0.00000548 -0.01986476\n- 0.00005200 -0.01919238 -417.60570188 -0.00000819 -0.01918419\n- 0.00005400 -0.01839938 834.36904591 -0.00000777 -0.01839160\n- 0.00005600 -0.01743683 434.72799961 -0.00000650 -0.01743032\n- 0.00005800 -0.01635230 -519.66723923 -0.00000659 -0.01634571\n- 0.00006000 -0.01530848 -329.29698187 -0.00000744 -0.01530104\n- 0.00006200 -0.01449254 858.01810556 -0.00000691 -0.01448563\n- 0.00006400 -0.01404057 1441.72347492 -0.00000461 -0.01403596\n- 0.00006600 -0.01404177 879.60901414 -0.00000229 -0.01403949\n- 0.00006800 -0.01456203 334.25351485 -0.00000108 -0.01456096\n- 0.00007000 -0.01559948 652.00817770 -0.00000009 -0.01559939\n- 0.00007200 -0.01700283 1250.72698300 0.00000181 -0.01700464\n- 0.00007400 -0.01850442 1051.23806218 0.00000412 -0.01850854\n- 0.00007600 -0.01981895 -253.25084775 0.00'..b'7770\t-0.00000009\t-0.01559939\n+0.00007200\t-0.01700283\t1250.72698300\t0.00000181\t-0.01700464\n+0.00007400\t-0.01850442\t1051.23806218\t0.00000412\t-0.01850854\n+0.00007600\t-0.01981895\t-253.25084775\t0.00000491\t-0.01982387\n+0.00007800\t-0.02071374\t-1453.27137086\t0.00000321\t-0.02071694\n+0.00008000\t-0.02104305\t-880.42089139\t0.00000087\t-0.02104392\n+0.00008200\t-0.02077116\t1078.66842032\t0.00000107\t-0.02077223\n+0.00008400\t-0.01997438\t2679.13981866\t0.00000483\t-0.01997921\n+0.00008600\t-0.01898980\t1426.95656188\t0.00000894\t-0.01899874\n+0.00008800\t-0.01814123\t802.46409967\t0.00001117\t-0.01815240\n+0.00009000\t-0.01764277\t273.85567979\t0.00001224\t-0.01765501\n+0.00009200\t-0.01769785\t98.53732822\t0.00001261\t-0.01771046\n+0.00009400\t-0.01829684\t125.57269254\t0.00001284\t-0.01830967\n+0.00009600\t-0.01933400\t173.04677203\t0.00001314\t-0.01934713\n+0.00009800\t-0.02061627\t38.14199457\t0.00001335\t-0.02062962\n+0.00010000\t-0.02175551\t-405.56366316\t0.00001298\t-0.02176849\n+0.00010200\t-0.02224141\t-969.69926808\t0.00001161\t-0.02225302\n+0.00010400\t-0.02170288\t-1401.79910164\t0.00000923\t-0.02171211\n+0.00010600\t-0.02011306\t-1439.01003806\t0.00000639\t-0.02011945\n+0.00010800\t-0.01776066\t-1113.56692890\t0.00000384\t-0.01776450\n+0.00011000\t-0.01509030\t-682.72476001\t0.00000204\t-0.01509235\n+0.00011200\t-0.01258934\t-253.52957929\t0.00000111\t-0.01259045\n+0.00011400\t-0.01068666\t239.99423089\t0.00000109\t-0.01068776\n+0.00011600\t-0.00962881\t861.55125965\t0.00000220\t-0.00963100\n+0.00011800\t-0.00937474\t1593.45081266\t0.00000465\t-0.00937939\n+0.00012000\t-0.00963019\t2144.52398093\t0.00000839\t-0.00963857\n+0.00012200\t-0.01000354\t2216.16123424\t0.00001275\t-0.01001629\n+0.00012400\t-0.01012789\t2740.29495857\t0.00001771\t-0.01014560\n+0.00012600\t-0.01002803\t642.99155129\t0.00002109\t-0.01004912\n+0.00012800\t-0.00980763\t673.17973142\t0.00002241\t-0.00983004\n+0.00013000\t-0.00958833\t-276.05014319\t0.00002280\t-0.00961113\n+0.00013200\t-0.00971501\t-1331.11596207\t0.00002120\t-0.00973621\n+0.00013400\t-0.01040330\t-2042.60347448\t0.00001782\t-0.01042112\n+0.00013600\t-0.01175235\t-2339.54888278\t0.00001344\t-0.01176579\n+0.00013800\t-0.01367748\t-2263.02943488\t0.00000884\t-0.01368632\n+0.00014000\t-0.01586775\t-1978.10144773\t0.00000460\t-0.01587234\n+0.00014200\t-0.01781525\t-1395.88433631\t0.00000122\t-0.01781647\n+0.00014400\t-0.01894530\t-136.33782409\t-0.00000031\t-0.01894499\n+0.00014600\t-0.01884929\t1692.89613965\t0.00000125\t-0.01885054\n+0.00014800\t-0.01750485\t2974.81823090\t0.00000591\t-0.01751076\n+0.00015000\t-0.01532342\t2642.88373319\t0.00001153\t-0.01533495\n+0.00015200\t-0.01295535\t913.24280375\t0.00001509\t-0.01297044\n+0.00015400\t-0.01100340\t-927.03460327\t0.00001507\t-0.01101847\n+0.00015600\t-0.00985920\t-1689.34471443\t0.00001246\t-0.00987166\n+0.00015800\t-0.00966688\t-1332.07133205\t0.00000944\t-0.00967631\n+0.00016000\t-0.01029419\t-793.99131765\t0.00000731\t-0.01030150\n+0.00016200\t-0.01132573\t-941.55813718\t0.00000557\t-0.01133130\n+0.00016400\t-0.01208447\t-1038.93906805\t0.00000359\t-0.01208806\n+0.00016600\t-0.01209668\t-2451.04087672\t0.00000010\t-0.01209679\n+0.00016800\t-0.01109858\t-1619.20548854\t-0.00000397\t-0.01109462\n+0.00017000\t-0.00915750\t-1037.16157762\t-0.00000662\t-0.00915087\n+0.00017200\t-0.00686287\t-505.22323695\t-0.00000817\t-0.00685471\n+0.00017400\t-0.00489099\t169.23053990\t-0.00000850\t-0.00488249\n+0.00017600\t-0.00385466\t1119.27836540\t-0.00000721\t-0.00384744\n+0.00017800\t-0.00413820\t2035.34756564\t-0.00000406\t-0.00413414\n+0.00018000\t-0.00577393\t2281.35445610\t0.00000026\t-0.00577419\n+0.00018200\t-0.00843098\t1475.48961051\t0.00000402\t-0.00843500\n+0.00018400\t-0.01147212\t132.45287134\t0.00000562\t-0.01147774\n+0.00018600\t-0.01409490\t-616.86762340\t0.00000514\t-0.01410004\n+0.00018800\t-0.01561112\t-391.31151887\t0.00000413\t-0.01561525\n+0.00019000\t-0.01567912\t413.81613798\t0.00000415\t-0.01568328\n+0.00019200\t-0.01440515\t1254.39214820\t0.00000582\t-0.01441097\n+0.00019400\t-0.01231202\t1786.35191510\t0.00000886\t-0.01232088\n+0.00019600\t-0.01014927\t1765.17722675\t0.00001241\t-0.01016169\n+0.00019800\t-0.00865789\t1160.67458116\t0.00001534\t-0.00867323\n+0.00020000\t-0.00832999\t80.82726004\t0.00001658\t-0.00834657\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp1.txt --- a/test-data/NEQGamma_outp1.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_outp1.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x force_integral frict_coeff wdiss corrected_force_integral\n- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000\n- 0.00000200 -0.00028893 -1345.26646099 -0.00000135 -0.00028759\n- 0.00000400 -0.00232537 -1454.28761686 -0.00000414 -0.00232122\n- 0.00000600 -0.00534240 -264.14035591 -0.00000586 -0.00533654\n- 0.00000800 -0.00892032 570.71230720 -0.00000556 -0.00891476\n- 0.00001000 -0.01233174 482.67878751 -0.00000450 -0.01232723\n- 0.00001200 -0.01484120 -306.50010800 -0.00000433 -0.01483688\n- 0.00001400 -0.01592271 -678.79838871 -0.00000531 -0.01591740\n- 0.00001600 -0.01540730 129.24578885 -0.00000586 -0.01540143\n- 0.00001800 -0.01350838 1433.88087902 -0.00000430 -0.01350408\n- 0.00002000 -0.01074543 1769.49504443 -0.00000110 -0.01074434\n- 0.00002200 -0.00782545 525.42519661 0.00000120 -0.00782665\n- 0.00002400 -0.00551646 -1354.79390711 0.00000037 -0.00551683\n- 0.00002600 -0.00443259 -2004.09700782 -0.00000299 -0.00442960\n- 0.00002800 -0.00480792 -481.28911857 -0.00000547 -0.00480244\n- 0.00003000 -0.00643049 2092.57404588 -0.00000386 -0.00642663\n- 0.00003200 -0.00878093 3287.09518295 0.00000152 -0.00878245\n- 0.00003400 -0.01123762 1810.83705441 0.00000661 -0.01124423\n- 0.00003600 -0.01326588 -1271.21578790 0.00000715 -0.01327304\n- 0.00003800 -0.01459317 -3241.15658461 0.00000264 -0.01459581\n- 0.00004000 -0.01524085 -2483.33843193 -0.00000308 -0.01523777\n- 0.00004200 -0.01546401 -1.82301038 -0.00000557 -0.01545845\n- 0.00004400 -0.01558410 1555.33658588 -0.00000401 -0.01558009\n- 0.00004600 -0.01603192 960.69346965 -0.00000150 -0.01603042\n- 0.00004800 -0.01694582 -784.52267942 -0.00000132 -0.01694450\n- 0.00005000 -0.01809375 -1447.42762641 -0.00000355 -0.01809019\n- 0.00005200 -0.01916352 -598.12158006 -0.00000560 -0.01915792\n- 0.00005400 -0.01967108 508.73630130 -0.00000569 -0.01966539\n- 0.00005600 -0.01920233 634.81104146 -0.00000455 -0.01919778\n- 0.00005800 -0.01764643 -33.15102509 -0.00000394 -0.01764248\n- 0.00006000 -0.01531761 -485.10192035 -0.00000446 -0.01531314\n- 0.00006200 -0.01285302 -375.61072392 -0.00000532 -0.01284769\n- 0.00006400 -0.01095150 -90.31689620 -0.00000579 -0.01094571\n- 0.00006600 -0.01011817 242.77363760 -0.00000564 -0.01011253\n- 0.00006800 -0.01052398 1053.59838602 -0.00000434 -0.01051964\n- 0.00007000 -0.01200084 2387.77239428 -0.00000090 -0.01199995\n- 0.00007200 -0.01412820 3253.13344370 0.00000474 -0.01413295\n- 0.00007400 -0.01634020 2389.26594789 0.00001038 -0.01635058\n- 0.00007600 -0.01802042 -263.98184134 0.00'..b' 200.58807967\t -0.00000511\t -0.00279048\n+ 0.00012400\t -0.00221567\t 837.18288805\t -0.00000407\t -0.00221159\n+ 0.00012600\t -0.00179223\t 1166.54633476\t -0.00000207\t -0.00179016\n+ 0.00012800\t -0.00161866\t 1270.03948501\t 0.00000037\t -0.00161903\n+ 0.00013000\t -0.00151181\t 421.57722256\t 0.00000206\t -0.00151387\n+ 0.00013200\t -0.00185055\t -804.54137008\t 0.00000168\t -0.00185223\n+ 0.00013400\t -0.00284118\t -1460.38288014\t -0.00000059\t -0.00284059\n+ 0.00013600\t -0.00463146\t -1240.39245202\t -0.00000329\t -0.00462817\n+ 0.00013800\t -0.00718450\t -559.95458905\t -0.00000509\t -0.00717941\n+ 0.00014000\t -0.01016260\t -51.91954230\t -0.00000570\t -0.01015689\n+ 0.00014200\t -0.01298551\t 523.41469312\t -0.00000523\t -0.01298028\n+ 0.00014400\t -0.01501735\t 1927.17849885\t -0.00000278\t -0.01501457\n+ 0.00014600\t -0.01576224\t 3986.15244966\t 0.00000313\t -0.01576537\n+ 0.00014800\t -0.01501718\t 5089.68547076\t 0.00001221\t -0.01502939\n+ 0.00015000\t -0.01296828\t 3745.69661691\t 0.00002104\t -0.01298932\n+ 0.00015200\t -0.01017811\t 217.77219521\t 0.00002501\t -0.01020312\n+ 0.00015400\t -0.00739771\t -3487.48685363\t 0.00002174\t -0.00741945\n+ 0.00015600\t -0.00530829\t -5061.01775777\t 0.00001319\t -0.00532148\n+ 0.00015800\t -0.00432459\t -4116.54923544\t 0.00000401\t -0.00432860\n+ 0.00016000\t -0.00449294\t -2092.85670093\t -0.00000220\t -0.00449074\n+ 0.00016200\t -0.00550412\t -649.87005150\t -0.00000494\t -0.00549918\n+ 0.00016400\t -0.00660743\t -5.91086837\t -0.00000560\t -0.00660183\n+ 0.00016600\t -0.00753781\t 65.54549512\t -0.00000554\t -0.00753227\n+ 0.00016800\t -0.00787258\t 94.68015637\t -0.00000538\t -0.00786720\n+ 0.00017000\t -0.00715284\t -179.12143808\t -0.00000546\t -0.00714738\n+ 0.00017200\t -0.00581344\t -272.82554896\t -0.00000591\t -0.00580753\n+ 0.00017400\t -0.00439586\t 355.10351308\t -0.00000583\t -0.00439003\n+ 0.00017600\t -0.00348190\t 1657.54592740\t -0.00000382\t -0.00347808\n+ 0.00017800\t -0.00349891\t 2884.74159668\t 0.00000072\t -0.00349964\n+ 0.00018000\t -0.00462675\t 3023.25287064\t 0.00000663\t -0.00463339\n+ 0.00018200\t -0.00676588\t 1754.81618622\t 0.00001141\t -0.00677729\n+ 0.00018400\t -0.00947283\t -54.45952336\t 0.00001311\t -0.00948594\n+ 0.00018600\t -0.01198297\t -944.02511479\t 0.00001211\t -0.01199508\n+ 0.00018800\t -0.01351134\t -537.66663608\t 0.00001063\t -0.01352197\n+ 0.00019000\t -0.01359850\t 619.79872886\t 0.00001071\t -0.01360921\n+ 0.00019200\t -0.01230380\t 1830.14069868\t 0.00001316\t -0.01231696\n+ 0.00019400\t -0.01014874\t 2571.36327134\t 0.00001756\t -0.01016630\n+ 0.00019600\t -0.00786581\t 2431.86699351\t 0.00002257\t -0.00788837\n+ 0.00019800\t -0.00618981\t 1426.36740716\t 0.00002643\t -0.00621624\n+ 0.00020000\t -0.00567906\t -123.79373740\t 0.00002773\t -0.00570679\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp2.txt --- a/test-data/NEQGamma_outp2.txt Fri Sep 11 21:54:45 2020 +0000 +++ b/test-data/NEQGamma_outp2.txt Fri Nov 13 19:38:28 2020 +0000 |
| b |
| b'@@ -1,102 +1,102 @@\n-#x force_integral frict_coeff wdiss corrected_force_integral\n- 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000\n- 0.00000200 -0.00330406 -133.28849699 -0.00000013 -0.00330393\n- 0.00000400 -0.00636445 -2381.86180009 -0.00000265 -0.00636180\n- 0.00000600 -0.00965354 -2484.15267240 -0.00000751 -0.00964603\n- 0.00000800 -0.01252890 -1272.80096612 -0.00001127 -0.01251763\n- 0.00001000 -0.01442164 423.68679663 -0.00001212 -0.01440951\n- 0.00001200 -0.01503189 831.83995256 -0.00001086 -0.01502103\n- 0.00001400 -0.01441631 -230.42745195 -0.00001026 -0.01440604\n- 0.00001600 -0.01302548 -952.91141368 -0.00001145 -0.01301403\n- 0.00001800 -0.01151471 590.17608290 -0.00001181 -0.01150290\n- 0.00002000 -0.01045748 3845.90958964 -0.00000737 -0.01045010\n- 0.00002200 -0.01022110 5899.47589006 0.00000237 -0.01022347\n- 0.00002400 -0.01098400 4279.46998290 0.00001255 -0.01099655\n- 0.00002600 -0.01275202 -104.14401258 0.00001673 -0.01276875\n- 0.00002800 -0.01533740 -3909.86256270 0.00001271 -0.01535011\n- 0.00003000 -0.01834052 -4788.99317502 0.00000401 -0.01834454\n- 0.00003200 -0.02122997 -3301.01366740 -0.00000408 -0.02122589\n- 0.00003400 -0.02350381 -1403.16159163 -0.00000878 -0.02349503\n- 0.00003600 -0.02483672 -78.25817913 -0.00001026 -0.02482646\n- 0.00003800 -0.02517675 1135.56715521 -0.00000921 -0.02516755\n- 0.00004000 -0.02469464 2766.59296252 -0.00000530 -0.02468934\n- 0.00004200 -0.02365645 3620.20835160 0.00000108 -0.02365753\n- 0.00004400 -0.02230644 1864.88983572 0.00000657 -0.02231301\n- 0.00004600 -0.02092224 -2090.84722338 0.00000634 -0.02092858\n- 0.00004800 -0.01977588 -4421.29824187 -0.00000017 -0.01977571\n- 0.00005000 -0.01901760 -3386.87284209 -0.00000798 -0.01900962\n- 0.00005200 -0.01861994 -469.37379811 -0.00001183 -0.01860811\n- 0.00005400 -0.01835163 1268.58791117 -0.00001103 -0.01834059\n- 0.00005600 -0.01796265 476.93398323 -0.00000929 -0.01795336\n- 0.00005800 -0.01738252 -1061.30425422 -0.00000987 -0.01737265\n- 0.00006000 -0.01676130 -834.98588086 -0.00001177 -0.01674953\n- 0.00006200 -0.01633255 862.10811813 -0.00001174 -0.01632081\n- 0.00006400 -0.01629663 1554.68011169 -0.00000933 -0.01628730\n- 0.00006600 -0.01682112 319.07926355 -0.00000745 -0.01681367\n- 0.00006800 -0.01803550 -1148.25167151 -0.00000828 -0.01802722\n- 0.00007000 -0.01990021 -1258.58854242 -0.00001069 -0.01988953\n- 0.00007200 -0.02209227 -304.96491060 -0.00001225 -0.02208002\n- 0.00007400 -0.02412258 411.89892915 -0.00001214 -0.02411044\n- 0.00007600 -0.02554865 39.57427761 -0.00'..b' 1674.16429547\t 0.00000611\t -0.01477377\n+ 0.00012400\t -0.01567924\t 777.13140500\t 0.00000856\t -0.01568779\n+ 0.00012600\t -0.01639225\t -1436.21101812\t 0.00000790\t -0.01640015\n+ 0.00012800\t -0.01675034\t -1201.74753470\t 0.00000526\t -0.01675560\n+ 0.00013000\t -0.01683481\t -753.35866591\t 0.00000331\t -0.01683811\n+ 0.00013200\t -0.01677711\t -99.92236918\t 0.00000245\t -0.01677956\n+ 0.00013400\t -0.01680665\t 289.56830372\t 0.00000264\t -0.01680929\n+ 0.00013600\t -0.01717171\t 66.17677573\t 0.00000300\t -0.01717471\n+ 0.00013800\t -0.01805922\t -817.13946083\t 0.00000225\t -0.01806146\n+ 0.00014000\t -0.01950682\t -1857.22940676\t -0.00000043\t -0.01950640\n+ 0.00014200\t -0.02128489\t -2445.03687958\t -0.00000473\t -0.02128016\n+ 0.00014400\t -0.02288252\t -2020.12571316\t -0.00000920\t -0.02287333\n+ 0.00014600\t -0.02372178\t -694.65979328\t -0.00001191\t -0.02370987\n+ 0.00014800\t -0.02349327\t 399.45884033\t -0.00001221\t -0.02348107\n+ 0.00015000\t -0.02231618\t 261.60803247\t -0.00001154\t -0.02230464\n+ 0.00015200\t -0.02058259\t -411.84112715\t -0.00001169\t -0.02057090\n+ 0.00015400\t -0.01869749\t -211.80655002\t -0.00001232\t -0.01868517\n+ 0.00015600\t -0.01700933\t 1048.42865059\t -0.00001148\t -0.01699785\n+ 0.00015800\t -0.01583020\t 2228.83367262\t -0.00000820\t -0.01582200\n+ 0.00016000\t -0.01534495\t 2103.57181338\t -0.00000387\t -0.01534108\n+ 0.00016200\t -0.01544411\t 519.62486357\t -0.00000125\t -0.01544286\n+ 0.00016400\t -0.01569072\t -1028.87788255\t -0.00000176\t -0.01568896\n+ 0.00016600\t -0.01528460\t -2540.67939713\t -0.00000533\t -0.01527927\n+ 0.00016800\t -0.01372341\t -1586.40765558\t -0.00000945\t -0.01371395\n+ 0.00017000\t -0.01111279\t -608.74088555\t -0.00001165\t -0.01110114\n+ 0.00017200\t -0.00787247\t -98.48751533\t -0.00001236\t -0.00786012\n+ 0.00017400\t -0.00473024\t 132.55950431\t -0.00001232\t -0.00471792\n+ 0.00017600\t -0.00244342\t 621.24243204\t -0.00001157\t -0.00243186\n+ 0.00017800\t -0.00158672\t 1466.14801470\t -0.00000948\t -0.00157723\n+ 0.00018000\t -0.00237524\t 2072.72739658\t -0.00000594\t -0.00236930\n+ 0.00018200\t -0.00458287\t 1660.92937662\t -0.00000221\t -0.00458066\n+ 0.00018400\t -0.00756423\t 478.60229674\t -0.00000007\t -0.00756416\n+ 0.00018600\t -0.01037347\t -357.28218104\t 0.00000005\t -0.01037352\n+ 0.00018800\t -0.01208003\t -317.58912475\t -0.00000062\t -0.01207941\n+ 0.00019000\t -0.01212748\t 261.97719041\t -0.00000068\t -0.01212680\n+ 0.00019200\t -0.01054721\t 850.01206613\t 0.00000043\t -0.01054764\n+ 0.00019400\t -0.00795757\t 1243.59320758\t 0.00000253\t -0.00796010\n+ 0.00019600\t -0.00530655\t 1400.77162096\t 0.00000517\t -0.00531172\n+ 0.00019800\t -0.00351460\t 1206.09019462\t 0.00000778\t -0.00352238\n+ 0.00020000\t -0.00315052\t 434.54629645\t 0.00000942\t -0.00315994\n' |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/Z_unnormalized.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Z_unnormalized.tabular Fri Nov 13 19:38:28 2020 +0000 |
| b |
| @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.000000000000000000e+00 8.761668242631918346e+00 2.000000000000000000e+00 +1.000000000000000000e+00 4.000000000000000000e+00 1.116412772784951635e+01 3.000000000000000000e+00 +2.000000000000000000e+00 5.000000000000000000e+00 2.026377536093507459e+01 4.000000000000000000e+00 |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/dendrogram.png |
| b |
| Binary file test-data/dendrogram.png has changed |
| b |
| diff -r 4f3222cb5cf6 -r afcb925def69 test-data/outp_mat_unnormalized.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outp_mat_unnormalized.tabular Fri Nov 13 19:38:28 2020 +0000 |
| b |
| @@ -0,0 +1,4 @@ +0.000000000000000000e+00 7.123193721785784582e+00 1.056716788635073279e+01 5.633615031230799097e+00 +7.123193721785784582e+00 0.000000000000000000e+00 1.394755423127246097e+01 8.018392965386897941e+00 +1.056716788635073279e+01 1.394755423127246097e+01 0.000000000000000000e+00 1.410131729858296978e+01 +5.633615031230799097e+00 8.018392965386897941e+00 1.410131729858296978e+01 0.000000000000000000e+00 |
